4-[[[1-[(dimethylamino)methyl]cyclopentyl]methylamino]methyl]benzoic acid

C17H26N2O2 — CID 122032841

IUPAC4-[[[1-[(dimethylamino)methyl]cyclopentyl]methylamino]methyl]benzoic acid
SMILESCN(C)CC1(CNCc2ccc(C(=O)O)cc2)CCCC1
InChIInChI=1S/C17H26N2O2/c1-19(2)13-17(9-3-4-10-17)12-18-11-14-5-7-15(8-6-14)16(20)21/h5-8,18H,3-4,9-13H2,1-2H3,(H,20,21)
InChIKeyQHKWSQRHCWGQRG-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.60
Rot. Bonds7

About 4-[[[1-[(dimethylamino)methyl]cyclopentyl]methylamino]methyl]benzoic acid

4-[[[1-[(dimethylamino)methyl]cyclopentyl]methylamino]methyl]benzoic acid (PubChem CID 122032841) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 4-[[[1-[(dimethylamino)methyl]cyclopentyl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[1-[(dimethylamino)methyl]cyclopentyl]methylamino]methyl]benzoic acid
PubChem CID122032841
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name4-[[[1-[(dimethylamino)methyl]cyclopentyl]methylamino]methyl]benzoic acid
SMILESCN(C)CC1(CNCc2ccc(C(=O)O)cc2)CCCC1
InChIInChI=1S/C17H26N2O2/c1-19(2)13-17(9-3-4-10-17)12-18-11-14-5-7-15(8-6-14)16(20)21/h5-8,18H,3-4,9-13H2,1-2H3,(H,20,21)
InChIKeyQHKWSQRHCWGQRG-UHFFFAOYSA-N
XLogP2.60
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[1-(hydroxymethyl)cyclobutyl]methylcarbamoylamino]methyl]benzoic acid
CID 122020828
4-[[(1-ethylcyclobutyl)methylamino]methyl]benzamide
CID 103741169
[1-[[(4-methylphenyl)methylamino]methyl]cyclopentyl]methanol
CID 113293545
methyl 4-[[[1-(dimethylamino)cyclobutyl]methylamino]methyl]benzoate
CID 105415759
3-[[[1-(2-ethoxyethyl)cyclopentyl]methylamino]methyl]benzoic acid
CID 122031882
4-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid
CID 168845586
4-[[(1-hydroxycyclopentyl)methyl-methylamino]methyl]benzoic acid
CID 65212652
4-[[2-(1-fluorocyclobutyl)ethylamino]methyl]benzoic acid
CID 122034405
4-[[(1-methylcyclopentyl)carbamoylamino]methyl]benzoic acid
CID 64686468
4-[[(1-cyclopropylcyclobutyl)methylcarbamoylamino]methyl]benzoic acid
CID 122007556
4-[[[1-(aminomethyl)cyclohexanecarbonyl]amino]methyl]benzoic acid
CID 115437664
methyl 4-[[(1-ethylcyclopropyl)methylamino]methyl]benzoate
CID 103923539

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-[(dimethylamino)methyl]cyclopentyl]methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[1-[(dimethylamino)methyl]cyclopentyl]methylamino]methyl]benzoic acid (CID 122032841) is 4-[[[1-[(dimethylamino)methyl]cyclopentyl]methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[1-[(dimethylamino)methyl]cyclopentyl]methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[1-[(dimethylamino)methyl]cyclopentyl]methylamino]methyl]benzoic acid is CN(C)CC1(CNCc2ccc(C(=O)O)cc2)CCCC1.
What is the InChIKey of 4-[[[1-[(dimethylamino)methyl]cyclopentyl]methylamino]methyl]benzoic acid?
The InChIKey is QHKWSQRHCWGQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-19(2)13-17(9-3-4-10-17)12-18-11-14-5-7-15(8-6-14)16(20)21/h5-8,18H,3-4,9-13H2,1-2H3,(H,20,21).
What are the key properties of 4-[[[1-[(dimethylamino)methyl]cyclopentyl]methylamino]methyl]benzoic acid?
4-[[[1-[(dimethylamino)methyl]cyclopentyl]methylamino]methyl]benzoic acid has a molecular weight of 290.41 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-[(dimethylamino)methyl]cyclopentyl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 122032841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).